1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 118744415

IUPAC1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1Cc1nnn2c1CN(c1cccnc1)CCC2
InChIInChI=1S/C16H20N6O.C2HF3O2/c23-16-5-2-7-21(16)11-14-15-12-20(13-4-1-6-17-10-13)8-3-9-22(15)19-18-14;3-2(4,5)1(6)7/h1,4,6,10H,2-3,5,7-9,11-12H2;(H,6,7)
InChIKeyNJIIVFZLMVUPSP-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.84
Rot. Bonds3

About 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744415) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744415
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1Cc1nnn2c1CN(c1cccnc1)CCC2
InChIInChI=1S/C16H20N6O.C2HF3O2/c23-16-5-2-7-21(16)11-14-15-12-20(13-4-1-6-17-10-13)8-3-9-22(15)19-18-14;3-2(4,5)1(6)7/h1,4,6,10H,2-3,5,7-9,11-12H2;(H,6,7)
InChIKeyNJIIVFZLMVUPSP-UHFFFAOYSA-N
XLogP1.84
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 118744415) is 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1Cc1nnn2c1CN(c1cccnc1)CCC2.
What is the InChIKey of 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NJIIVFZLMVUPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c23-16-5-2-7-21(16)11-14-15-12-20(13-4-1-6-17-10-13)8-3-9-22(15)19-18-14;3-2(4,5)1(6)7/h1,4,6,10H,2-3,5,7-9,11-12H2;(H,6,7).
What are the key properties of 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).